Information card for entry 4088981

Structure parameters

• Formula: C31 H28 Fe N O4 P
• Calculated formula: C31 H28 Fe N O4 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH3+])[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.OC(=O)c1c(C(=O)[O-])cccc1
• Title of publication: Synthesis of a Polar Phosphinoferrocene Amidosulfonate Ligand and Its Application in Pd-Catalyzed Cross-Coupling Reactions of Aromatic Boronic Acids and Acyl Chlorides in an Aqueous Medium
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3378
• a: 9.9841 ± 0.0002 Å
• b: 11.0287 ± 0.0002 Å
• c: 13.6068 ± 0.0003 Å
• α: 81.4675 ± 0.0007°
• β: 75.3722 ± 0.0007°
• γ: 64.057 ± 0.0007°
• Cell volume: 1302.38 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No